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Naphtho(2,1-b)furan, 5-methoxy-2-nitro-
75965-76-3 | DTXSID00226864

Searched by CAS-RN: Found 1 result for '75965-76-3'.

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Intrinsic Properties

Molecular Formula: C13H9NO4

Average Mass: 243.218 g/mol

Monoisotopic Mass: 243.053158 g/mol

Structural Identifiers

IUPAC Name: 5-Methoxy-2-nitronaphtho[2,1-b]furan

SMILES: COC1=CC2=C(C=C(O2)[N+]([O-])=O)C2=CC=CC=C12

InChI String: InChI=1S/C13H9NO4/c1-17-11-7-12-10(6-13(18-12)14(15)16)8-4-2-3-5-9(8)11/h2-7H,1H3

InChIKey: XRGBBOFMOXFUOV-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID00226864 (accessed May 21, 2018), Naphtho(2,1-b)furan, 5-methoxy-2-nitro-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.28 (5)

-

3.60

-

1.71 to 4.11

-

Water Solubility

-

1.02e-04 (4)

-

1.51e-05

-

1.18e-06 to 3.76e-04

mol/L

Density

-

1.37 (2)

-

1.37

-

1.37 to 1.38

g/cm^3

Flash Point

-

199 (2)

-

199

-

191 to 208

°C

Melting Point

-

127 (4)

-

139

-

79.9 to 148

°C

Boiling Point

-

368 (5)

-

366

-

310 to 420

°C

Surface Tension

-

55.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.18e-07 (4)

-

2.06e-07

-

1.49e-07 to 7.12e-07

mmHg

LogKoa: Octanol-Air

-

7.87 (1)

- - - - -

Henry's Law

-

4.45e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

67.5 (1)

- - - -

cm^3

Molar Volume

-

176 (1)

- - - -

cm^3

Polarizability

-

26.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.28 (5)

3.60

1.71 to 4.11

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.61

Not Available

Not Available

NICEATM

1.71

Not Available

Available

ACD/Labs Consensus

3.38

Not Available

Not Available

ACD/Labs

3.60

Not Available

Not Available

OPERA

4.11

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.02e-04 (4)

1.51e-05

1.18e-06 to 3.76e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.75e-06 mol/L

Not Available

Not Available

NICEATM

1.18e-06 mol/L

Not Available

Available

OPERA

3.76e-04 mol/L

OPERA Model Report

Available

TEST

2.75e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (2)

1.37

1.37 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

199 (2)

199

191 to 208

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

208 °C

Not Available

Not Available

TEST

191 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

127 (4)

139

79.9 to 148

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

148 °C

Not Available

Not Available

NICEATM

137 °C

Not Available

Available

OPERA

79.9 °C

OPERA Model Report

Available

TEST

141 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

368 (5)

366

310 to 420

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

387 °C

Not Available

Not Available

NICEATM

310 °C

Not Available

Available

ACD/Labs

420 °C

Not Available

Not Available

OPERA

357 °C

OPERA Model Report

Available

TEST

366 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.18e-07 (4)

2.06e-07

1.49e-07 to 7.12e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.97e-07 mmHg

Not Available

Available

ACD/Labs

7.12e-07 mmHg

Not Available

Not Available

OPERA

2.16e-07 mmHg

OPERA Model Report

Available

TEST

1.49e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.87

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.45e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.45e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

67.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

176 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

176 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

108000 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.10e-01 (1)

- - - -

days

Bioconcentration Factor

-

95.2 (3)

-

128

-

22.7 to 135

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

108000 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

108000 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.10e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.10e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

95.2 (3)

128

22.7 to 135

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

22.7

Not Available

Available

OPERA

128

OPERA Model Report

Available

TEST

135

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Naphtho(2,1-b)furan, 5-methoxy-2-nitro-
5-Methoxy-2-nitronaphtho[2,1-b]furan
Naphtho[2,1-b]furan, 5-methoxy-2-nitro-
75965-76-3 Active CAS-RN
BRN 5750818
5-Methoxy-2-nitronaphtho(2,1-b)furan
2-Nitro-5-methoxynaphtho(2,1-b)furan
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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